3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one

C17H11BrN2O2S — CID 143525829

IUPAC3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(C#CC3CC3)cc2ncn1-c1ccc(O)c(Br)c1
InChIInChI=1S/C17H11BrN2O2S/c18-13-7-11(4-6-15(13)21)20-9-19-14-8-12(5-3-10-1-2-10)23-16(14)17(20)22/h4,6-10,21H,1-2H2
InChIKeyFXQFEPNCGFYVQX-UHFFFAOYSA-N
MW387.26 g/mol
LogP3.68
Rot. Bonds1

About 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one

3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 143525829) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID143525829
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(C#CC3CC3)cc2ncn1-c1ccc(O)c(Br)c1
InChIInChI=1S/C17H11BrN2O2S/c18-13-7-11(4-6-15(13)21)20-9-19-14-8-12(5-3-10-1-2-10)23-16(14)17(20)22/h4,6-10,21H,1-2H2
InChIKeyFXQFEPNCGFYVQX-UHFFFAOYSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

12-bromo-5-(3-bromo-4-hydroxyphenyl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70331363
3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
CID 24969505
6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58858091
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
CID 88968291
CID 88968291
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
CID 143525450
6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 24859570
6-[(E)-2-(furan-2-yl)ethenyl]-3-(4-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 143525817
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 154556044
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one (CID 143525829) is 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(C#CC3CC3)cc2ncn1-c1ccc(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FXQFEPNCGFYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c18-13-7-11(4-6-15(13)21)20-9-19-14-8-12(5-3-10-1-2-10)23-16(14)17(20)22/h4,6-10,21H,1-2H2.
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one?
3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 387.26 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143525829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).